(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethylcyclopropyl)sulfonylethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

C27H31F4NO7S2 — CID 146802664

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethylcyclopropyl)sulfonylethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethylcyclopropyl)sulfonylethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (PubChem CID 146802664) has the molecular formula C27H31F4NO7S2 and a molecular weight of 621.67 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethylcyclopropyl)sulfonylethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

Molecular Properties

• Compound Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethylcyclopropyl)sulfonylethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• PubChem CID: 146802664
• Molecular Formula: C27H31F4NO7S2
• Molecular Weight: 621.67 g/mol
• Exact Mass: 621.15
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethylcyclopropyl)sulfonylethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
• SMILES: CCC1CC1S(=O)(=O)CC[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(CC(=O)OC(C)(C)C(F)(F)F)ccc2O1
• InChI: InChI=1S/C27H31F4NO7S2/c1-4-18-15-24(18)40(34,35)12-11-20-16-32(41(36,37)21-8-6-19(28)7-9-21)22-13-17(5-10-23(22)38-20)14-25(33)39-26(2,3)27(29,30)31/h5-10,13,18,20,24H,4,11-12,14-16H2,1-3H3/t18?,20-,24?/m0/s1
• InChIKey: RYFJWQCSSXSTLT-WLBKGHODSA-N
• XLogP: 4.81
• TPSA: 107.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.67
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethylcyclopropyl)sulfonylethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethylcyclopropyl)sulfonylethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate (CID 146802664) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethylcyclopropyl)sulfonylethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethylcyclopropyl)sulfonylethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethylcyclopropyl)sulfonylethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is CCC1CC1S(=O)(=O)CC[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(CC(=O)OC(C)(C)C(F)(F)F)ccc2O1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethylcyclopropyl)sulfonylethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

The InChIKey is RYFJWQCSSXSTLT-WLBKGHODSA-N. The full InChI is InChI=1S/C27H31F4NO7S2/c1-4-18-15-24(18)40(34,35)12-11-20-16-32(41(36,37)21-8-6-19(28)7-9-21)22-13-17(5-10-23(22)38-20)14-25(33)39-26(2,3)27(29,30)31/h5-10,13,18,20,24H,4,11-12,14-16H2,1-3H3/t18?,20-,24?/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethylcyclopropyl)sulfonylethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate?

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethylcyclopropyl)sulfonylethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate has a molecular weight of 621.67 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(2S)-2-[2-(2-ethylcyclopropyl)sulfonylethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate is sourced from PubChem (CID 146802664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).